HMDB0255550 RDKit 3D Netobimin 47 47 0 0 0 0 0 0 0 0999 V2000 5.6490 1.1632 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 0.7230 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.7376 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 1.7169 0.5049 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 0.1603 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -0.8508 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -2.0213 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -2.2409 1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -3.5115 1.7715 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7296 -4.1368 2.7174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -4.0905 1.1342 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0310 -1.2186 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 -1.3181 0.6011 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -0.2726 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 0.8480 0.6128 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 1.9212 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 3.2456 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 3.1854 2.4183 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.5813 2.9167 2.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 4.5125 3.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 1.9951 3.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -0.5311 -1.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 -1.7603 -1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -2.6920 -1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -2.0153 -3.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 -3.2251 -3.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 -0.0202 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 1.8479 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4653 1.6844 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0806 0.2808 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -0.2540 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0697 0.6340 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 1.4654 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 2.7591 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -0.7194 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 -2.8464 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 -2.1742 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 2.0381 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 1.7170 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 3.4596 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 4.0298 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 1.4949 3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 0.2268 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 -3.7200 -4.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -3.9771 -3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 -2.9862 -4.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 0.8193 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 14 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 12 27 2 0 27 5 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 2 32 1 0 3 33 1 0 3 34 1 0 6 35 1 0 7 36 1 0 13 37 1 0 16 38 1 0 16 39 1 0 17 40 1 0 17 41 1 0 21 42 1 0 22 43 1 0 26 44 1 0 26 45 1 0 26 46 1 0 27 47 1 0 M CHG 2 9 1 11 -1 M END